5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)nicotinonitrile

C₁₂H₁₅BN₂O₂CAS 402718-29-0230.07 g/mol

Open in Covalent MOL file

Boronic ester Nitrile

Properties

Molecular formula: C₁₂H₁₅BN₂O₂
Molar mass: 230.07 g/mol
Exact mass: 230.1227 Da
logP: 1.25Crippen estimate
Polar surface area: 55.1 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 1

Hazards

Warning

H302+H312+H332 Harmful if swallowed, in contact with skin or if inhaled50% of notifiers
H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation50% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

402718-29-0

SMILES

B1(OC(C(O1)(C)C)(C)C)C2=CC(=CN=C2)C#N

InChIKey

BOIKCRIMIQAFQJ-UHFFFAOYSA-N

InChI

InChI=1S/C12H15BN2O2/c1-11(2)12(3,4)17-13(16-11)10-5-9(6-14)7-15-8-10/h5,7-8H,1-4H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names

3-Cyanopyridine-5-boronic acid pinacol ester

Work with 5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)nicotinonitrile

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3-(Tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile214360-46-062 % similar 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile171364-82-259 % similar 3-Fluoro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine719268-92-556 % similar 3-Chloro-5-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)pyridine865186-94-356 % similar 3-Methoxypyridine-5-boronic acid pinacol ester445264-60-855 % similar 3-(Tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridine1084953-47-854 % similar Pyrimidine-5-boronic acid pinacol ester321724-19-053 % similar 2-Fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile870238-67-848 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5-Cyanopyridine-2-boronic acid pinacol ester1073353-83-9 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile741709-62-6 5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)picolinonitrile741709-63-7 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinecarbonitrile878194-92-4

Elsewhere

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